Heterogeneities in amorphous systems under shear

The last decade has seen major progresses in studies of elementary mechanisms of deformation in amorphous materials. Here, we start with a review of physically-based theories of plasticity, going back to the identification of "shear-transformations" as early as the 70's. We show how constructive criticism of the theoretical models permits to formulate questions concerning the role of structural disorder, mechanical noise, and long-ranged elastic interactions. These questions provide the necessary context to understand what has motivated recent numerical studies. We then summarize their results, show why they had to focus on athermal systems, and point out the outstanding questions.Comment: Chapter of "Dynamical Heterogeneities in glasses, colloids and granular materials", Eds.: L. Berthier, G. Biroli, J-P Bouchaud, L. Cipelletti and W. van Saarloos (Oxford University Press, to appear), more info at http://w3.lcvn.univ-montp2.fr/~lucacip/DH_book.ht

Local dynamics and primitive path analysis for a model polymer melt near a surface

By applying local primitive path and Rouse modes analysis we study the chains conformations, local dynamics and viscosity of a model polymer melt in a polymer-wall interface. We establish that the presence of a repulsive wall leads to acceleration of the dynamics both for unentangled and weakly entangled melts and to a depletion in the entanglement density in the wall vicinity. When the surface bears some grafted chains, we show that the melt chains are accelerated in the unentangled regime and slowed down in the entangled regime. By analyzing the primitive paths we attribute the observed slowdown to an increase in the entanglement density in the interfacial layer. The presence of a relatively small density of grafting sites thus leads to improved mechanical properties (reinforcement) and decreases locally the entanglement length even if the surface is repulsive

Modeling transient absorption and thermal conductivity in a simple nanofluid

Molecular dynamics simulations are used to simulate the thermal properties of a model fluid containing nanoparticles (nanofluid). By modelling transient absorption experiments, we show that they provide a reliable determination of interfacial resistance between the particle and the fluid. The flexibility of molecular simulation allows us to consider separately the effect of confinement, particle mass and Brownian motion on the thermal transfer between fluid and particle. Finally, we show that in the absence of collective effects, the heat conductivity of the nanofluid is well described by the classical Maxwell Garnet equation model

On the definition of temperature in dense granular media

In this Letter we report the measurement of a pseudo-temperature for compacting granular media on the basis of the Fluctuation-Dissipation relations in the aging dynamics of a model system. From the violation of the Fluctuation-Dissipation Theorem an effective temperature emerges (a dynamical temperature T_{dyn}) whose ratio with the equilibrium temperature T_d^{eq} depends on the particle density. We compare the results for the Fluctuation-Dissipation Ratio (FDR) T_{dyn}/T_d^{eq} at several densities with the outcomes of Edwards' approach at the corresponding densities. It turns out that the FDR and the so-called Edwards' ratio coincide at several densities (very different ages of the system), opening in this way the door to experimental checks as well as theoretical constructions.Comment: RevTex4 4 pages, 4 eps figure

Shear localization in a model glass

Using molecular dynamics simulations, we show that a simple model of a glassy material exhibits the shear localization phenomenon observed in many complex fluids. At low shear rates, the system separates into a fluidized shear-band and an unsheared part. The two bands are characterized by a very different dynamics probed by a local intermediate scattering function. Furthermore, a stick-slip motion is observed at very small shear rates. Our results, which open the possibility of exploring complex rheological behavior using simulations, are compared to recent experiments on various soft glasses.Comment: 4 pages, 4 figures (5 figure files

Continuum limit of amorphous elastic bodies (III): Three dimensional systems

Extending recent numerical studies on two dimensional amorphous bodies, we characterize the approach of elastic continuum limit in three dimensional (weakly polydisperse) Lennard-Jones systems. While performing a systematic finite-size analysis (for two different quench protocols) we investigate the non-affine displacement field under external strain, the linear response to an external delta force and the low-frequency harmonic eigenmodes and their density distribution. Qualitatively similar behavior is found as in two dimensions. We demonstrate that the classical elasticity description breaks down below an intermediate length scale $\xi$, which in our system is approximately 23 molecular sizes. This length characterizes the correlations of the non-affine displacement field, the self-averaging of external noise with distance from the source and gives the lower wave length bound for the applicability of the classical eigenfrequency calculations. We trace back the "Boson-peak" of the density of eigenfrequencies (obtained from the velocity auto-correlation function) to the inhomogeneities on wave lengths smaller than $\xi$.Comment: 27 pages, 11 figures, submitted to Phys. Rev.

Nucleation in hydrophobic cylindrical pores : a lattice model

We consider the nucleation process associated with capillary condensation of a vapor in a hydrophobic cylindrical pore (capillary evaporation). The liquid-vapor transition is described within the framework of a simple lattice model. The phase properties are characterized both at the mean-field level and using Monte-Carlo simulations. The nucleation process for the liquid to vapor transition is then specifically considered. Using umbrella sampling techniques, we show that nucleation occurs through the condensation of an asymmetric vapor bubble at the pore surface. Even for highly confined systems, good agreement is found with macroscopic considerations based on classical nucleation theory. The results are discussed in the context of recent experimental work on the extrusion of water in hydrophobic pores

Boundary Condition of Polyelectrolyte Adsorption

The modification of the boundary condition for polyelectrolyte adsorption on charged surface with short-ranged interaction is investigated under two regimes. For weakly charged Gaussian polymer in which the short-ranged attraction dominates, the boundary condition is the same as that of the neutral polymer adsorption. For highly charged polymer (compressed state) in which the electrostatic interaction dominates, the linear relationship (electrostatic boundary condition) between the surface monomer density and the surface charge density needs to be modified.Comment: 4 page

Introducing Variable Cell Shape Methods in Field Theory Simulations of Polymers

We propose a new method for carrying out field-theoretic simulations of polymer systems under conditions of prescribed external stress, allowing for shape changes in the simulation box. A compact expression for the deviatoric stress tensor is derived in terms of the chain propagator, and is used to monitor changes in the box shape according to a simple relaxation scheme. The method allows fully relaxed, stress free configurations to be obtained even in non trivial morphologies, and enables the study of morphology transitions induced by external stresses